Changeset 9c793c for src/Potentials/Specifics/FourBodyPotential_Torsion.cpp

Timestamp:

Nov 11, 2016, 2:25:36 PM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_ChronosMutex, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids_IntegrationTest, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

f5dbea

Parents:

bc069f

git-author:

Frederik Heber <heber@…> (10/05/16 21:33:40)

git-committer:

Frederik Heber <heber@…> (11/11/16 14:25:36)

Message:

All ..Potentials now return BindingModel instead of HomologyGraph, Extractors::reorderArg..() uses it.

• Extractors::filterArg..() and ::reorderArg..() expect BindingModel instead of HomologyGraph.
• TESTFIX: Lennard Jones potential fitting regression test no longer fails because it is purely non-bonded.

File:

• src/Potentials/Specifics/FourBodyPotential_Torsion.cpp (modified) (3 diffs)

src/Potentials/Specifics/FourBodyPotential_Torsion.cpp

@@ -66 +66 @@
 Coordinator::ptr FourBodyPotential_Torsion::coordinator(Memory::ignore(new FourBody_TorsionAngle()));
 
-static HomologyGraph generateBindingModel(const EmpiricalPotential::ParticleTypes_t &_ParticleTypes)
+static BindingModel generateBindingModel(const EmpiricalPotential::ParticleTypes_t &_ParticleTypes)
 {
   // fill nodes
-  HomologyGraph::nodes_t nodes;
+  BindingModel::vector_nodes_t nodes;
   {
     ASSERT( _ParticleTypes.size() == (size_t)4,
         "generateBindingModel() - FourBodyPotential_Torsion needs four types.");
-    std::pair<HomologyGraph::nodes_t::iterator, bool > inserter;
-    inserter = nodes.insert( std::make_pair(FragmentNode(_ParticleTypes[0], 1), 1) );
-    if (!inserter.second)
-      ++(inserter.first->second);
-    inserter = nodes.insert( std::make_pair(FragmentNode(_ParticleTypes[1], 2), 1) );
-    if (!inserter.second)
-      ++(inserter.first->second);
-    inserter = nodes.insert( std::make_pair(FragmentNode(_ParticleTypes[2], 2), 1) );
-    if (!inserter.second)
-      ++(inserter.first->second);
-    inserter = nodes.insert( std::make_pair(FragmentNode(_ParticleTypes[3], 1), 1) );
-    if (!inserter.second)
-      ++(inserter.first->second);
+    nodes.push_back( FragmentNode(_ParticleTypes[0], 1) );
+    nodes.push_back( FragmentNode(_ParticleTypes[1], 2) );
+    nodes.push_back( FragmentNode(_ParticleTypes[2], 2) );
+    nodes.push_back( FragmentNode(_ParticleTypes[3], 1) );
   }
 
@@ -103 +94 @@
   }
 
-  return HomologyGraph(nodes, edges);
+  return BindingModel(nodes, edges);
 }
 
@@ -109 +100 @@
   EmpiricalPotential(),
   params(parameters_t(MAXPARAMS, 0.)),
-  bindingmodel(HomologyGraph())
+  bindingmodel(BindingModel())
 {
   // have some decent defaults for parameter_derivative checking